6H-2-benzazepine-7-carboxylic acid

C11H9NO2 — CID 87594309

IUPAC6H-2-benzazepine-7-carboxylic acid
SMILESO=C(O)C1=CC=C2C=NC=CC=C2C1
InChIInChI=1S/C11H9NO2/c13-11(14)9-3-4-10-7-12-5-1-2-8(10)6-9/h1-5,7H,6H2,(H,13,14)
InChIKeyTUJAATRPLAJQOR-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.85
Rot. Bonds1

About 6H-2-benzazepine-7-carboxylic acid

6H-2-benzazepine-7-carboxylic acid (PubChem CID 87594309) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is 6H-2-benzazepine-7-carboxylic acid.

Molecular Properties

Compound Name6H-2-benzazepine-7-carboxylic acid
PubChem CID87594309
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name6H-2-benzazepine-7-carboxylic acid
SMILESO=C(O)C1=CC=C2C=NC=CC=C2C1
InChIInChI=1S/C11H9NO2/c13-11(14)9-3-4-10-7-12-5-1-2-8(10)6-9/h1-5,7H,6H2,(H,13,14)
InChIKeyTUJAATRPLAJQOR-UHFFFAOYSA-N
XLogP1.85
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6H-2-benzazepine-7-carboxylic acid?
The IUPAC name of 6H-2-benzazepine-7-carboxylic acid (CID 87594309) is 6H-2-benzazepine-7-carboxylic acid.
What is the SMILES notation for 6H-2-benzazepine-7-carboxylic acid?
The canonical SMILES for 6H-2-benzazepine-7-carboxylic acid is O=C(O)C1=CC=C2C=NC=CC=C2C1.
What is the InChIKey of 6H-2-benzazepine-7-carboxylic acid?
The InChIKey is TUJAATRPLAJQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2/c13-11(14)9-3-4-10-7-12-5-1-2-8(10)6-9/h1-5,7H,6H2,(H,13,14).
What are the key properties of 6H-2-benzazepine-7-carboxylic acid?
6H-2-benzazepine-7-carboxylic acid has a molecular weight of 187.20 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6H-2-benzazepine-7-carboxylic acid is sourced from PubChem (CID 87594309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).